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La2USnN5

Alexandria ALEX

Alex-ID: agm005155709 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2USnN5
Alex-ID
agm005155709
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
280.03
ų
Cell a
3.5363
Å
Cell b
7.5010
Å
Cell c
10.8631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2USnN5
La
4.00 · 22.2%
U
2.00 · 11.1%
Sn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-1.1912
eV/atom
Corrected total energy
-151.2588
eV
Raw total energy
-151.2588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1525
eV
DOS at Fermi level
5.6629
Total magnetisation
1.8118
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

La2UN4 SnN

Computed at

2023-01-16 23:21:12.592594

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155709).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005155709
data_agm005155709
_cell_length_a     3.53635
_cell_length_b     7.50096
_cell_length_c     10.86312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.63445
_cell_volume       280.03480
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.86785 0.73570 0.78895 1.00000
  La2 La 0.11201 0.22401 0.69849 1.00000
  La3 La 0.13215 0.26430 0.28895 1.00000
  La4 La 0.88799 0.77599 0.19849 1.00000
  U1 U 0.78216 0.56433 0.50659 1.00000
  U2 U 0.21784 0.43567 0.00659 1.00000
  Sn1 Sn 0.51496 0.02991 0.97067 1.00000
  Sn2 Sn 0.48504 0.97009 0.47067 1.00000
  N1 N 0.36888 0.73777 0.00800 1.00000
  N2 N 0.70264 0.40529 0.88007 1.00000
  N3 N 0.49697 0.99394 0.78071 1.00000
  N4 N 0.27944 0.55887 0.63543 1.00000
  N5 N 0.94012 0.88025 0.55506 1.00000
  N6 N 0.63112 0.26223 0.50800 1.00000
  N7 N 0.29736 0.59471 0.38007 1.00000
  N8 N 0.50303 0.00606 0.28071 1.00000
  N9 N 0.72056 0.44113 0.13543 1.00000
  N10 N 0.05988 0.11975 0.05506 1.00000
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